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BioLiP

PDB CCD ID: ZVD
Number of entries in BioLiP: 4
Chemical formula: C18 H24 F2 N6 O2
InChI: InChI=1S/C18H24F2N6O2/c1-10(2)25-13-5-15(26-16-12(19)7-21-9-24-16)22-6-11(13)17(27)23-8-14(20)18(3,4)28/h5-7,9-10,14,28H,8H2,1-4H3,(H,23,27)(H2,21,22,24,25,26)/t14-/m1/s1
InChIKey: STMUIBGUZVAURD-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)Nc1cc(Nc2ncncc2F)ncc1C(=O)NC[C@@H](F)C(C)(C)O
OpenEye OEToolkits 2.0.7CC(C)Nc1cc(ncc1C(=O)NCC(C(C)(C)O)F)Nc2c(cncn2)F
OpenEye OEToolkits 2.0.7CC(C)Nc1cc(ncc1C(=O)NC[C@H](C(C)(C)O)F)Nc2c(cncn2)F
CACTVS 3.385CC(C)Nc1cc(Nc2ncncc2F)ncc1C(=O)NC[CH](F)C(C)(C)O
ACDLabs 12.01Fc1cncnc1Nc1cc(NC(C)C)c(cn1)C(=O)NCC(F)C(C)(C)O
Name:N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(5-fluoropyrimidin-4-yl)amino]-4-[(propan-2-yl)amino]pyridine-3-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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